1-(5-bromo-2-ethoxyphenyl)-1-chloropropan-2-one

C11H12BrClO2 — CID 131321559

IUPAC1-(5-bromo-2-ethoxyphenyl)-1-chloropropan-2-one
SMILESCCOc1ccc(Br)cc1C(Cl)C(C)=O
InChIInChI=1S/C11H12BrClO2/c1-3-15-10-5-4-8(12)6-9(10)11(13)7(2)14/h4-6,11H,3H2,1-2H3
InChIKeyOILRYEIEZRJCIN-UHFFFAOYSA-N
MW291.57 g/mol
LogP3.72
Rot. Bonds4

About 1-(5-bromo-2-ethoxyphenyl)-1-chloropropan-2-one

1-(5-bromo-2-ethoxyphenyl)-1-chloropropan-2-one (PubChem CID 131321559) has the molecular formula C11H12BrClO2 and a molecular weight of 291.57 g/mol. Its IUPAC name is 1-(5-bromo-2-ethoxyphenyl)-1-chloropropan-2-one.

Molecular Properties

Compound Name1-(5-bromo-2-ethoxyphenyl)-1-chloropropan-2-one
PubChem CID131321559
Molecular FormulaC11H12BrClO2
Molecular Weight291.57 g/mol
Exact Mass289.97
IUPAC Name1-(5-bromo-2-ethoxyphenyl)-1-chloropropan-2-one
SMILESCCOc1ccc(Br)cc1C(Cl)C(C)=O
InChIInChI=1S/C11H12BrClO2/c1-3-15-10-5-4-8(12)6-9(10)11(13)7(2)14/h4-6,11H,3H2,1-2H3
InChIKeyOILRYEIEZRJCIN-UHFFFAOYSA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.57
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-chloro-1-(2,5-diethoxyphenyl)propan-2-one
CID 166641878
2-[3-(1-chloro-2-oxopropyl)-4-ethoxyphenyl]-2-hydroxyacetic acid
CID 134656857
1-(4-bromo-2-ethylphenyl)-1-chloropropan-2-one
CID 131028955
3-amino-3-(5-bromo-2-ethoxyphenyl)propanoic acid
CID 53417383
methyl 2-[4-bromo-2-(1-chloro-2-oxopropyl)phenyl]acetate
CID 134635199
(5-bromo-2-ethoxyphenyl)-(4-bromophenyl)methanol
CID 61081643
4-bromo-2-(1-chloro-3,3-dimethylbutyl)-1-ethoxybenzene
CID 55200436
1-(5-bromo-2-ethoxyphenyl)propan-1-amine
CID 43243938
(2R)-2-amino-2-(5-bromo-2-ethoxyphenyl)ethanol
CID 66515336
1-chloro-1-(4-ethoxy-3-sulfanylphenyl)propan-2-one
CID 166641869
4-bromo-1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene
CID 63434442
4-bromo-2-[chloro-(4-methylphenyl)methyl]-1-ethoxybenzene
CID 63434314

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-ethoxyphenyl)-1-chloropropan-2-one?
The IUPAC name of 1-(5-bromo-2-ethoxyphenyl)-1-chloropropan-2-one (CID 131321559) is 1-(5-bromo-2-ethoxyphenyl)-1-chloropropan-2-one.
What is the SMILES notation for 1-(5-bromo-2-ethoxyphenyl)-1-chloropropan-2-one?
The canonical SMILES for 1-(5-bromo-2-ethoxyphenyl)-1-chloropropan-2-one is CCOc1ccc(Br)cc1C(Cl)C(C)=O.
What is the InChIKey of 1-(5-bromo-2-ethoxyphenyl)-1-chloropropan-2-one?
The InChIKey is OILRYEIEZRJCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO2/c1-3-15-10-5-4-8(12)6-9(10)11(13)7(2)14/h4-6,11H,3H2,1-2H3.
What are the key properties of 1-(5-bromo-2-ethoxyphenyl)-1-chloropropan-2-one?
1-(5-bromo-2-ethoxyphenyl)-1-chloropropan-2-one has a molecular weight of 291.57 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-ethoxyphenyl)-1-chloropropan-2-one is sourced from PubChem (CID 131321559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).